Efficient calculation of short-range Coulomb energies
Journal of Computational ChemistryPublished 15 July 1999
Ross D. Adamson, Jeremy P. Dombroski, Peter M. W. Gill
Citations69
SJR quartileQ1
SJR score0.93
SNIP1.20
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TL;DR
An efficient algorithm using a boxing scheme and a prescreening for negligible integrals to evaluate the short‐range Coulomb energy via computational work that scales only linearly with the size of the system is examined.
Abstract
An efficient algorithm for the calculation of short-range Coulomb energies is examined. The algorithm uses a boxing scheme and a prescreening for negligible integrals to evaluate the short-range Coulomb energy via computational work that scales only linearly with the size of the system. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 921–927, 1999
Keywords
Physics and Astronomy
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